1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone

C23H32N2O2S — CID 29258603

IUPAC1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone
SMILESCOc1ccc(CCN2CCC[C@H](CN(C)Cc3csc(C(C)=O)c3)C2)cc1
InChIInChI=1S/C23H32N2O2S/c1-18(26)23-13-21(17-28-23)15-24(2)14-20-5-4-11-25(16-20)12-10-19-6-8-22(27-3)9-7-19/h6-9,13,17,20H,4-5,10-12,14-16H2,1-3H3/t20-/m1/s1
InChIKeyHOYLVKNZWUGEJS-HXUWFJFHSA-N
MW400.59 g/mol
LogP4.35
Rot. Bonds9

About 1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone

1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone (PubChem CID 29258603) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone
PubChem CID29258603
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone
SMILESCOc1ccc(CCN2CCC[C@H](CN(C)Cc3csc(C(C)=O)c3)C2)cc1
InChIInChI=1S/C23H32N2O2S/c1-18(26)23-13-21(17-28-23)15-24(2)14-20-5-4-11-25(16-20)12-10-19-6-8-22(27-3)9-7-19/h6-9,13,17,20H,4-5,10-12,14-16H2,1-3H3/t20-/m1/s1
InChIKeyHOYLVKNZWUGEJS-HXUWFJFHSA-N
XLogP4.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone
CID 29029788
1-[3-[[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]ethanone
CID 25459452
N-[(2,4-difluorophenyl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42392291
N-[(2,4-difluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 45242143
4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol
CID 42383425
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 45248888
3-ethyl-1-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea
CID 42566930
1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 42240373
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 45177698
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 45245761
N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1,2,5-thiadiazole-3-carboxamide
CID 45199861
N-[(1-ethylimidazol-2-yl)methyl]-1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42517995

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone (CID 29258603) is 1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone is COc1ccc(CCN2CCC[C@H](CN(C)Cc3csc(C(C)=O)c3)C2)cc1.
What is the InChIKey of 1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone?
The InChIKey is HOYLVKNZWUGEJS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-18(26)23-13-21(17-28-23)15-24(2)14-20-5-4-11-25(16-20)12-10-19-6-8-22(27-3)9-7-19/h6-9,13,17,20H,4-5,10-12,14-16H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone?
1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone has a molecular weight of 400.59 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 29258603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).